Theoretical study on the rearrangement of metallabenzenes to cyclopentadienyl complexes.
نویسندگان
چکیده
The thermodynamic and kinetic aspects of the rearrangement reactions of a series of metallabenzenes to cyclopentadienyl complexes have been investigated by DFT computational study in order to reveal how substituents on the metallacycle, ligands around the metal center, and metals affect the transformation. We found that substitutents and their locations on the metallacycle have a significant effect on the thermodynamics and kinetics of the rearrangement reactions.
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ورودعنوان ژورنال:
- Dalton transactions
دوره 40 42 شماره
صفحات -
تاریخ انتشار 2011